(3'aR,6'aS)-5'-(4-ethylphenyl)-3'-(2-methylpropyl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione

• ChemBase ID: 220487
• Molecular Formular: C32H30N4O3
• Molecular Mass: 518.6056
• Monoisotopic Mass: 518.23179084
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(cc4)CC)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2CC(C)C)c2ccccc2n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C32H30N4O3/c1-4-19-13-15-20(16-14-19)35-29(38)26-24(17-18(2)3)34-32(27(26)30(35)39)22-10-6-8-12-25(22)36-28(37)21-9-5-7-11-23(21)33-31(32)36/h5-16,18,24,26-27,34H,4,17H2,1-3H3/t24?,26-,27+,32?/m0/s1
• InChIKey: VAJGBRVCDUWFNJ-WYOGGBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-ethylphenyl)-3'-(2-methylpropyl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione
• IUPAC Traditional name: (3'aR,6'aS)-5'-(4-ethylphenyl)-3'-(2-methylpropyl)-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione

Database IDs

• PubChem SID: 164276397
• PubChem CID: 17572292

CALCULATED PROPERTIES

• Acid pKa: 12.1038885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6064477
• LogD (pH = 7.4): 5.0772667
• Log P: 5.28109
• Molar Refractivity: 149.3292 cm^3
• Polarizability: 56.96433 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: cluster with 10% couropitine
• Classification: Derivatives & analogs of Natural Compounds